3-methylcyclopent-2-en-1-one

C6H8O — CID 17691

IUPAC3-methylcyclopent-2-en-1-one
SMILESCC1=CC(=O)CC1
InChIInChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3
InChIKeyCHCCBPDEADMNCI-UHFFFAOYSA-N
MW96.13 g/mol
LogP1.30
Rot. Bonds

About 3-methylcyclopent-2-en-1-one

3-methylcyclopent-2-en-1-one (PubChem CID 17691) has the molecular formula C6H8O and a molecular weight of 96.13 g/mol. Its IUPAC name is 3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-methylcyclopent-2-en-1-one
PubChem CID17691
Molecular FormulaC6H8O
Molecular Weight96.13 g/mol
Exact Mass96.06
IUPAC Name3-methylcyclopent-2-en-1-one
SMILESCC1=CC(=O)CC1
InChIInChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3
InChIKeyCHCCBPDEADMNCI-UHFFFAOYSA-N
XLogP1.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methylcyclopent-2-en-1-one?
The IUPAC name of 3-methylcyclopent-2-en-1-one (CID 17691) is 3-methylcyclopent-2-en-1-one.
What is the SMILES notation for 3-methylcyclopent-2-en-1-one?
The canonical SMILES for 3-methylcyclopent-2-en-1-one is CC1=CC(=O)CC1.
What is the InChIKey of 3-methylcyclopent-2-en-1-one?
The InChIKey is CHCCBPDEADMNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O/c1-5-2-3-6(7)4-5/h4H,2-3H2,1H3.
What are the key properties of 3-methylcyclopent-2-en-1-one?
3-methylcyclopent-2-en-1-one has a molecular weight of 96.13 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 17691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).